>compound Creatinine_Creatinine
#instrument UPLC Q-Tof Premier, Waters
>formula C4H7N3O
#smiles O=C(C1)NC(=N)N(C)1
#RECORD LC-ESI-QTOF_train_data/PR100112.txt
>charge 1
>ionization [M+H]+
>parentmass 114.06671

>collision 5-60
114.0062 14.61
114.0667 826.5

